2-(azepan-1-yl)ethyl 9-[(4-nitrophenyl)methyl]fluorene-9-carboxylate

C29H30N2O4 — CID 10885185

IUPAC2-(azepan-1-yl)ethyl 9-[(4-nitrophenyl)methyl]fluorene-9-carboxylate
SMILESO=C(OCCN1CCCCCC1)C1(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C29H30N2O4/c32-28(35-20-19-30-17-7-1-2-8-18-30)29(21-22-13-15-23(16-14-22)31(33)34)26-11-5-3-9-24(26)25-10-4-6-12-27(25)29/h3-6,9-16H,1-2,7-8,17-21H2
InChIKeyDEZGOPRIDWWAEB-UHFFFAOYSA-N
MW470.57 g/mol
LogP5.52
Rot. Bonds7

About 2-(azepan-1-yl)ethyl 9-[(4-nitrophenyl)methyl]fluorene-9-carboxylate

2-(azepan-1-yl)ethyl 9-[(4-nitrophenyl)methyl]fluorene-9-carboxylate (PubChem CID 10885185) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-(azepan-1-yl)ethyl 9-[(4-nitrophenyl)methyl]fluorene-9-carboxylate.

Molecular Properties

Compound Name2-(azepan-1-yl)ethyl 9-[(4-nitrophenyl)methyl]fluorene-9-carboxylate
PubChem CID10885185
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name2-(azepan-1-yl)ethyl 9-[(4-nitrophenyl)methyl]fluorene-9-carboxylate
SMILESO=C(OCCN1CCCCCC1)C1(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C29H30N2O4/c32-28(35-20-19-30-17-7-1-2-8-18-30)29(21-22-13-15-23(16-14-22)31(33)34)26-11-5-3-9-24(26)25-10-4-6-12-27(25)29/h3-6,9-16H,1-2,7-8,17-21H2
InChIKeyDEZGOPRIDWWAEB-UHFFFAOYSA-N
XLogP5.52
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)ethyl 9-[(4-nitrophenyl)methyl]fluorene-9-carboxylate?
The IUPAC name of 2-(azepan-1-yl)ethyl 9-[(4-nitrophenyl)methyl]fluorene-9-carboxylate (CID 10885185) is 2-(azepan-1-yl)ethyl 9-[(4-nitrophenyl)methyl]fluorene-9-carboxylate.
What is the SMILES notation for 2-(azepan-1-yl)ethyl 9-[(4-nitrophenyl)methyl]fluorene-9-carboxylate?
The canonical SMILES for 2-(azepan-1-yl)ethyl 9-[(4-nitrophenyl)methyl]fluorene-9-carboxylate is O=C(OCCN1CCCCCC1)C1(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(azepan-1-yl)ethyl 9-[(4-nitrophenyl)methyl]fluorene-9-carboxylate?
The InChIKey is DEZGOPRIDWWAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4/c32-28(35-20-19-30-17-7-1-2-8-18-30)29(21-22-13-15-23(16-14-22)31(33)34)26-11-5-3-9-24(26)25-10-4-6-12-27(25)29/h3-6,9-16H,1-2,7-8,17-21H2.
What are the key properties of 2-(azepan-1-yl)ethyl 9-[(4-nitrophenyl)methyl]fluorene-9-carboxylate?
2-(azepan-1-yl)ethyl 9-[(4-nitrophenyl)methyl]fluorene-9-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)ethyl 9-[(4-nitrophenyl)methyl]fluorene-9-carboxylate is sourced from PubChem (CID 10885185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).